| CAS Number | 882227-05-6 |
| Catalog Number | AG019IES |
| Chemical Name | 1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17) |
| InChI Key | CVLDMRYLTARUHO-UHFFFAOYSA-N |
| MDL Number | MFCD04621512 |
| Molecular Formula | C12H11ClN2O2 |
| Molecular Weight | 250.6809 |
| SMILES | CC1C(C(O)=O)=C(Cl)N(CC2=CC=CC=C2)N=1 |
| Synonyms | 1-Benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid,
MLS000759940,
882227-05-6,
SMR000370104,
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid,
AC1Q2PUM,
AC1M68WR,
1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic Acid,
CHEMBL1499957,
BDBM43233,
cid_2393574,
CTK7I6203,
HMS2657C16,
ZINC3278088,
AKOS001042248,
MCULE-8869553121,
NE36255,
EN300-06529,
5-chloro-3-methyl-1-(phenylmethyl)-4-pyrazolecarboxylic acid,
5-chloranyl-3-methyl-1-(phenylmethyl)pyrazole-4-carboxylic acid,
CID2393574,
|
| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.682g/mol |
| Monoisotopic Mass | 250.051g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number